7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H18ClN3O5S — CID 3314962

About 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3314962) has the molecular formula C23H18ClN3O5S and a molecular weight of 483.93 g/mol. Its IUPAC name is 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 3314962
• Molecular Formula: C23H18ClN3O5S
• Molecular Weight: 483.93 g/mol
• Exact Mass: 483.07
• IUPAC Name: 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1OC
• InChI: InChI=1S/C23H18ClN3O5S/c1-3-8-31-16-6-4-12(9-17(16)30-2)19-18-20(28)14-10-13(24)5-7-15(14)32-21(18)22(29)27(19)23-26-25-11-33-23/h4-7,9-11,19H,3,8H2,1-2H3
• InChIKey: SMNMAOPMFMMITB-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 94.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.93
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3314962) is 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1OC.

What is the InChIKey of 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is SMNMAOPMFMMITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5S/c1-3-8-31-16-6-4-12(9-17(16)30-2)19-18-20(28)14-10-13(24)5-7-15(14)32-21(18)22(29)27(19)23-26-25-11-33-23/h4-7,9-11,19H,3,8H2,1-2H3.

What are the key properties of 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 483.93 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3314962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).